Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M Rangwala, Jessica B White, Joseph P Bluck, Jenke Scheen, William G Glass, Jiaye Guo, Sikander Hayat, Bert L de Groot, Andrea Volkamer, Clara D Christ, Markus A Seeliger, John D Chodera.
[bioRxiv]

We show that alchemical free energy calculations have the potential to prospectively predict the impact of clinical kinase mutations on targeted kinase inhibitor binding.

Benchmarking cross-docking strategies for structure-informed machine learning in kinase drug discovery

Schaller D, Christ CD, Chodera JD, Volkamer A
preprint: [bioRxiv]

We assess strategies for predicting useful docked ligand poses for structure-informed machine learning for kinase inhibitor drug discovery.